1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea

C₂₁H₂₇N₇O₂ — CID 67094257

About 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea

1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea (PubChem CID 67094257) has the molecular formula C₂₁H₂₇N₇O₂ and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
• PubChem CID: 67094257
• Molecular Formula: C₂₁H₂₇N₇O₂
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.22
• IUPAC Name: 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1
• InChI: InChI=1S/C21H27N7O2/c1-4-22-21(29)24-16-8-6-15(7-9-16)18-25-19-17(23-13-27(19)5-2)20(26-18)28-10-11-30-12-14(28)3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,22,24,29)/t14-/m0/s1
• InChIKey: RQSSERSPQAOXGS-AWEZNQCLSA-N
• XLogP: 2.88
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea (CID 67094257) is 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1.

What is the InChIKey of 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?

The InChIKey is RQSSERSPQAOXGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-4-22-21(29)24-16-8-6-15(7-9-16)18-25-19-17(23-13-27(19)5-2)20(26-18)28-10-11-30-12-14(28)3/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,22,24,29)/t14-/m0/s1.

What are the key properties of 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?

1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea has a molecular weight of 409.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea is sourced from PubChem (CID 67094257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67094257 — identifiers, structure, computed properties (public domain)

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